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10169-52-5 | 1H-Indol-3-ol, 2-[9-chloro-3-(sulfooxy)naphtho[1,2-b]thien-2-yl]-, 3-(hydrogen sulfate), sodium salt (1:2)
CAS No: 10169-52-5 Catalog No: AG00057V MDL No:
Product Description
Catalog Number:
AG00057V
Chemical Name:
1H-Indol-3-ol, 2-[9-chloro-3-(sulfooxy)naphtho[1,2-b]thien-2-yl]-, 3-(hydrogen sulfate), sodium salt (1:2)
CAS Number:
10169-52-5
Molecular Formula:
C20H10ClNNa2O8S3
Molecular Weight:
569.9228
IUPAC Name:
disodium;[2-(9-chloro-3-sulfonatooxybenzo[g][1]benzothiol-2-yl)-1H-indol-3-yl] sulfate
InChI:
InChI=1S/C20H12ClNO8S3.2Na/c21-13-6-3-4-10-8-9-12-18(30-33(26,27)28)20(31-19(12)15(10)13)16-17(29-32(23,24)25)11-5-1-2-7-14(11)22-16;;/h1-9,22H,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2
InChI Key:
VQNHJDZRCIAIHS-UHFFFAOYSA-L
SMILES:
Clc1cccc2c1c1sc(c(c1cc2)OS(=O)(=O)[O-])c1[nH]c2c(c1OS(=O)(=O)[O-])cccc2.[Na+].[Na+]
EC Number:
233-441-4
Properties
Complexity:
911
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
568.905g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
569.909g/mol
Monoisotopic Mass:
568.905g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
194A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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